(3R)-3-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoic acid

C34H53N5O5 — CID 155042889

About (3R)-3-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoic acid

(3R)-3-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoic acid (PubChem CID 155042889) has the molecular formula C34H53N5O5 and a molecular weight of 611.83 g/mol. Its IUPAC name is (3R)-3-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoic acid
• PubChem CID: 155042889
• Molecular Formula: C34H53N5O5
• Molecular Weight: 611.83 g/mol
• Exact Mass: 611.40
• IUPAC Name: (3R)-3-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoic acid
• SMILES: CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@H](C)CC(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cn(C)c2ccccc12
• InChI: InChI=1S/C34H53N5O5/c1-20(2)26(17-21(3)30(42)36-22(4)18-27(40)41)39(12)32(44)29(33(5,6)7)37-31(43)28(35-10)34(8,9)24-19-38(11)25-16-14-13-15-23(24)25/h13-17,19-20,22,26,28-29,35H,18H2,1-12H3,(H,36,42)(H,37,43)(H,40,41)/b21-17+/t22-,26-,28-,29-/m1/s1
• InChIKey: IMWTXOOYJYUDNE-QZJWSZKRSA-N
• XLogP: 3.98
• TPSA: 132.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.83
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoic acid?

The IUPAC name of (3R)-3-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoic acid (CID 155042889) is (3R)-3-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoic acid.

What is the SMILES notation for (3R)-3-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoic acid?

The canonical SMILES for (3R)-3-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoic acid is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@H](C)CC(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cn(C)c2ccccc12.

What is the InChIKey of (3R)-3-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoic acid?

The InChIKey is IMWTXOOYJYUDNE-QZJWSZKRSA-N. The full InChI is InChI=1S/C34H53N5O5/c1-20(2)26(17-21(3)30(42)36-22(4)18-27(40)41)39(12)32(44)29(33(5,6)7)37-31(43)28(35-10)34(8,9)24-19-38(11)25-16-14-13-15-23(24)25/h13-17,19-20,22,26,28-29,35H,18H2,1-12H3,(H,36,42)(H,37,43)(H,40,41)/b21-17+/t22-,26-,28-,29-/m1/s1.

What are the key properties of (3R)-3-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoic acid?

(3R)-3-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoic acid has a molecular weight of 611.83 g/mol, XLogP of 3.98, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 155042889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).